loading...| Preferred Name |
scopolamine |
| Synonyms |
(1S,3S,5R,6R,7S)-6,7-epoxytropan-3-yl (2S)-3-hydroxy-2-phenylpropanoate (-)-hyoscine 6,7-Epoxytropine tropate (1R,2R,4S,5S,7S)-9-methyl-3-oxa-9-azatricyclo[3.3.1.0(2,4)]non-7-yl (2S)-3-hydroxy-2-phenylpropanoate (-)-Hyoscine Transderm-Scop Scopolamine scopolamine 6-beta,7-beta-Epoxy-3-alpha-tropanyl S-(-)-tropate (-)-scopolamine alpha-(Hydroxymethyl)benzeneacetic acid 9-methyl-3-oxa-9-azatricyclo(3.3.1.0(2.4))non-7-yl ester Hyoscine scopine (-)-tropate |
| Definitions |
A tropane alkaloid that is the (S)-tropic acid ester of 6beta,7beta-epoxy-1alphaH,5alphaH-tropan-3alpha-ol. |
| ID |
http://purl.obolibrary.org/obo/CHEBI_16794 |
| charge |
0 |
| database_cross_reference |
NCIt:C47712 KEGG:D00138 CAS:51-34-3 PMID:11718188 MetaCyc:SCOPOLAMINE KEGG COMPOUND:51-34-3 KEGG DRUG:D00138 SNOMEDCT:72870001 Reaxys:91904 KEGG:C01851 PMID:23334071 KEGG COMPOUND:C01851 ChEMBL:679689 Wikipedia:Scopolamine SNOMEDCT:387409009 HMDB:HMDB0003573 KNApSAcK:C00002292 DrugBank:DB00747 |
| definition |
A tropane alkaloid that is the (S)-tropic acid ester of 6beta,7beta-epoxy-1alphaH,5alphaH-tropan-3alpha-ol. |
| formula |
C17H21NO4 |
| has_alternative_id |
CHEBI:15066 CHEBI:26610 CHEBI:9056 |
| has_exact_synonym |
(1R,2R,4S,5S,7S)-9-methyl-3-oxa-9-azatricyclo[3.3.1.0(2,4)]non-7-yl (2S)-3-hydroxy-2-phenylpropanoate Scopolamine scopolamine |
| has_obo_namespace |
chebi_ontology |
| has_related_synonym |
(1S,3S,5R,6R,7S)-6,7-epoxytropan-3-yl (2S)-3-hydroxy-2-phenylpropanoate (-)-hyoscine 6,7-Epoxytropine tropate (-)-Hyoscine Transderm-Scop 6-beta,7-beta-Epoxy-3-alpha-tropanyl S-(-)-tropate (-)-scopolamine alpha-(Hydroxymethyl)benzeneacetic acid 9-methyl-3-oxa-9-azatricyclo(3.3.1.0(2.4))non-7-yl ester Hyoscine scopine (-)-tropate |
| has_role | |
| id |
CHEBI:16794 |
| in_subset | |
| inchi |
InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3/t11-,12-,13-,14+,15-,16+/m1/s1 |
| inchikey |
STECJAGHUSJQJN-FWXGHANASA-N |
| label |
scopolamine |
| mass |
303.35290 |
| monoisotopicmass |
303.14706 |
| notation |
CHEBI:16794 |
| prefLabel |
scopolamine |
| smiles |
CN1[C@H]2C[C@@H](C[C@@H]1[C@H]1O[C@@H]21)OC(=O)[C@H](CO)c1ccccc1 |
| subClassOf |